iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine

C37H27IrN5-4 — CID 170514495

IUPACiridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine
SMILESC[N+]1(N2C=CN(c3[c-]c([C@]4(c5ccccn5)c5[c-]cccc5-c5ccccc54)ccc3)[CH-]2)C=CN(c2[c-]cccc2)[CH-]1.[Ir]
InChIInChI=1S/C37H27N5.Ir/c1-42(25-24-40(28-42)30-13-3-2-4-14-30)41-23-22-39(27-41)31-15-11-12-29(26-31)37(36-20-9-10-21-38-36)34-18-7-5-16-32(34)33-17-6-8-19-35(33)37;/h2-13,15-18,20-25,27-28H,1H3;/q-4;/t37-,42?;/m1./s1
InChIKeyXSOMHJACGQRNQJ-MOYZLGNESA-N
MW733.88 g/mol
LogP7.03
Rot. Bonds5

About iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine

iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine (PubChem CID 170514495) has the molecular formula C37H27IrN5-4 and a molecular weight of 733.88 g/mol. Its IUPAC name is iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine
PubChem CID170514495
Molecular FormulaC37H27IrN5-4
Molecular Weight733.88 g/mol
Exact Mass734.19
IUPAC Nameiridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine
SMILESC[N+]1(N2C=CN(c3[c-]c([C@]4(c5ccccn5)c5[c-]cccc5-c5ccccc54)ccc3)[CH-]2)C=CN(c2[c-]cccc2)[CH-]1.[Ir]
InChIInChI=1S/C37H27N5.Ir/c1-42(25-24-40(28-42)30-13-3-2-4-14-30)41-23-22-39(27-41)31-15-11-12-29(26-31)37(36-20-9-10-21-38-36)34-18-7-5-16-32(34)33-17-6-8-19-35(33)37;/h2-13,15-18,20-25,27-28H,1H3;/q-4;/t37-,42?;/m1./s1
InChIKeyXSOMHJACGQRNQJ-MOYZLGNESA-N
XLogP7.03
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

iridium;pentane-2,4-diol;2-[(9R)-9-phenyl-1H-fluoren-1-id-9-yl]-6-pyridin-2-ylpyridine
CID 170514414
2-[9-[3-[9-[3-[9-(3,4-dimethyl-2H-imidazol-2-id-1-yl)fluoren-9-yl]benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum
CID 176592361
2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum
CID 162461961
iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
CID 170514343
1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 168830637
2-[9-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]fluoren-9-yl]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 169042836
bis(5-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5-pyrazol-1-id-3-ylindeno[1,2-c]pyridine);platinum
CID 155609561
1-methyl-3-[3-[9-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-2H-benzimidazol-2-ide;platinum(4+)
CID 156666861
2-[3-[3-[9-[3-(3,5-dimethyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,2,4,4-tetramethylpentan-3-yl]pyridine;palladium
CID 169019148
9,9-dimethyl-10-phenyl-3-[3-(2-pyridin-2-ylpropan-2-yl)-2H-imidazol-2-id-1-yl]-4H-acridin-4-ide;platinum
CID 153445094
7-methyl-9-[3-[9-[3-(7-methyl-8H-purin-8-id-9-yl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-8H-purin-8-ide;platinum(4+)
CID 171730424
9-[3-(10,10-dimethyl-9-pyridin-2-ylanthracen-9-yl)benzene-2-id-1-yl]-2-(3-methyl-2H-imidazol-2-id-1-yl)-1H-carbazol-1-ide;2-(3-methyl-2H-imidazol-2-id-1-yl)-9-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]-1H-carbazol-1-ide;2-(3-methyl-2H-imidazol-2-id-1-yl)-9-[3-(2,2,4,4-tetramethyl-3-pyridin-2-ylpentan-3-yl)benzene-2-id-1-yl]-1H-carbazol-1-ide;tris(palladium)
CID 160541288

Frequently Asked Questions

What is the IUPAC name of iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine?
The IUPAC name of iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine (CID 170514495) is iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine.
What is the SMILES notation for iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine?
The canonical SMILES for iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine is C[N+]1(N2C=CN(c3[c-]c([C@]4(c5ccccn5)c5[c-]cccc5-c5ccccc54)ccc3)[CH-]2)C=CN(c2[c-]cccc2)[CH-]1.[Ir].
What is the InChIKey of iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine?
The InChIKey is XSOMHJACGQRNQJ-MOYZLGNESA-N. The full InChI is InChI=1S/C37H27N5.Ir/c1-42(25-24-40(28-42)30-13-3-2-4-14-30)41-23-22-39(27-41)31-15-11-12-29(26-31)37(36-20-9-10-21-38-36)34-18-7-5-16-32(34)33-17-6-8-19-35(33)37;/h2-13,15-18,20-25,27-28H,1H3;/q-4;/t37-,42?;/m1./s1.
What are the key properties of iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine?
iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine has a molecular weight of 733.88 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine is sourced from PubChem (CID 170514495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).